GENERAL INFO

Title: Chlormephos_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385797
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H12ClO2PS2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C11 1.786409
S2 P4 2.109366
S2 C11 1.796397
S3 P4 1.921144
P4 O5 1.596449
P4 O6 1.586873
O5 C7 1.444842
O6 C8 1.444831
C7 H12 1.092256
C7 H13 1.090230
C7 C9 1.506204
C8 C10 1.508173
C8 H14 1.088911
C8 H15 1.090734
C9 H16 1.090402
C9 H17 1.090263
C9 H18 1.090725
C10 H19 1.089601
C10 H20 1.091143
C10 H21 1.089411
C11 H23 1.088182
C11 H22 1.088686

Solvation input

CPCM Dielectric -0.01621665Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1946.33333319 Eh
Nuclear Repulsion 1166.22222052 Eh
Electronic Energy -3112.55555371 Eh
One Electron Energy -5004.94764279 Eh
Two Electron Energy 1892.39208908 Eh
Potential Energy -3888.29997309 Eh
Kinetic Energy 1941.96663990 Eh
Virial Ratio 2.00224859
Dispersion correction -0.010231912 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.71510 -12.17071 0.54439
y -10.90567 10.48225 -0.42343
z -10.90307 8.92733 -1.97574
μ [Debye] 5.31909

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1946.33333319 Eh
Final Single Point Energy -1946.3435651
CPCM Dielectric -0.01621665 Eh
Nuclear Repulsion 1166.22222052 Eh
Dispersion correction -0.010231912 Eh

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